1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H18F2N6O2 — CID 137262893

IUPAC1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(OC(F)F)cn3)nc21
InChIInChI=1S/C16H18F2N6O2/c1-16(2,3)24-12-11(8-21-24)13(25)23-15(22-12)20-6-9-4-5-10(7-19-9)26-14(17)18/h4-5,7-8,14H,6H2,1-3H3,(H2,20,22,23,25)
InChIKeyXZYWCKDKFKSADS-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.48
Rot. Bonds5

About 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137262893) has the molecular formula C16H18F2N6O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137262893
Molecular FormulaC16H18F2N6O2
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(OC(F)F)cn3)nc21
InChIInChI=1S/C16H18F2N6O2/c1-16(2,3)24-12-11(8-21-24)13(25)23-15(22-12)20-6-9-4-5-10(7-19-9)26-14(17)18/h4-5,7-8,14H,6H2,1-3H3,(H2,20,22,23,25)
InChIKeyXZYWCKDKFKSADS-UHFFFAOYSA-N
XLogP2.48
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137262893) is 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(OC(F)F)cn3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XZYWCKDKFKSADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O2/c1-16(2,3)24-12-11(8-21-24)13(25)23-15(22-12)20-6-9-4-5-10(7-19-9)26-14(17)18/h4-5,7-8,14H,6H2,1-3H3,(H2,20,22,23,25).
What are the key properties of 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 364.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137262893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).